Information card for entry 1518233

Structure parameters

• Formula: C47 H28 Cl2 F6 O2
• Calculated formula: C47 H28 Cl2 F6 O2
• SMILES: ClCCl.FC(F)(F)C1(OC)C#CC(OC)(C(F)(F)F)C#CC(=C=C=C(C#CC(=C=C=C(C#C1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Carbo-cyclohexadienes vs. carbo-benzenes: structure and conjugative properties
• Authors of publication: Rives, Arnaud; Baglai, Iaroslav; Barthes, Cécile; Maraval, Valérie; Saffon-Merceron, Nathalie; Saquet, Alix; Voitenko, Zoia; Volovenko, Yulian; Chauvin, Remi
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 1139
• a: 12.5119 ± 0.0017 Å
• b: 12.6648 ± 0.0017 Å
• c: 14.9565 ± 0.0019 Å
• α: 70.805 ± 0.005°
• β: 66.621 ± 0.005°
• γ: 67.665 ± 0.005°
• Cell volume: 1967.5 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1842
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1536
• Weighted residual factors for all reflections included in the refinement: 0.1983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No